2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-N-[1-(pyridin-4-yl)propan-2-yl]acetamide

• ChemBase编号: 497738
• 分子式: C14H19N5OS
• 平均质量: 305.39856
• 单一同位素质量: 305.13103125
• SMILES: n1c([nH]nc1CC)SCC(=O)NC(Cc1ccncc1)C
• Canonical SMILES: CCc1nc([nH]n1)SCC(=O)NC(Cc1ccncc1)C
• InChI: InChI=1S/C14H19N5OS/c1-3-12-17-14(19-18-12)21-9-13(20)16-10(2)8-11-4-6-15-7-5-11/h4-7,10H,3,8-9H2,1-2H3,(H,16,20)(H,17,18,19)
• InChIKey: GYAMIAMGJRCJKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-N-[1-(pyridin-4-yl)propan-2-yl]acetamide
• IUPAC传统名: 2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]-N-[1-(pyridin-4-yl)propan-2-yl]acetamide
• 别名: 2-[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]-N-(1-methyl-2-pyridin-4-ylethyl)acetamide

理论计算性质

JChem

• Acid pKa: 8.246653
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8265481
• LogD (pH = 7.4): 1.8866328
• Log P: 1.9444764
• 摩尔折射率: 84.9836 cm^3
• 极化性: 32.05271 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.14
• LOG S: -1.1
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 7